1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea

C28H34N2OS — CID 10742043

IUPAC1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccsc3)cc2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C28H34N2OS/c1-20-16-21(2)27(22(3)17-20)29-28(31)30(26-8-6-4-5-7-9-26)18-23-10-12-24(13-11-23)25-14-15-32-19-25/h10-17,19,26H,4-9,18H2,1-3H3,(H,29,31)
InChIKeyDJSRVEKEKCGUQQ-UHFFFAOYSA-N
MW446.66 g/mol
LogP8.10
Rot. Bonds5

About 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea

1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 10742043) has the molecular formula C28H34N2OS and a molecular weight of 446.66 g/mol. Its IUPAC name is 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID10742043
Molecular FormulaC28H34N2OS
Molecular Weight446.66 g/mol
Exact Mass446.24
IUPAC Name1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccsc3)cc2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C28H34N2OS/c1-20-16-21(2)27(22(3)17-20)29-28(31)30(26-8-6-4-5-7-9-26)18-23-10-12-24(13-11-23)25-14-15-32-19-25/h10-17,19,26H,4-9,18H2,1-3H3,(H,29,31)
InChIKeyDJSRVEKEKCGUQQ-UHFFFAOYSA-N
XLogP8.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N'-(2,4-dimethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4246039
N-(4-methylphenyl)-2-(thiophen-2-yl)pyrrolidine-1-carboxamide
CID 4881057
1-Cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea
CID 10695203
1-Cycloheptyl-1-[(4-thiophen-2-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10813286
1-Cycloheptyl-1-[(4-thiophen-2-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea
CID 10813758
1-Cycloheptyl-1-[(4-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10837117
1-Cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 11797651
1-(2,6-Diisopropyl-phenyl)-3-{2-phenyl-2-[(thiophen-2-ylmethyl)-amino]-ethyl}-urea
CID 44297198
1-(2,6-Dimethyl-phenyl)-3-(8-thiophen-2-ylmethyl-8-aza-bicyclo[3.2.1]oct-3-yl)-urea
CID 3217858
1-(4-Propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 3217870
1-(3-Piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4089376
1-(2,6-Diisopropyl-phenyl)-3-(1-thiophen-2-yl-cyclopentylmethyl)-urea
CID 14977529

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea (CID 10742043) is 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccsc3)cc2)C2CCCCCC2)c(C)c1.
What is the InChIKey of 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is DJSRVEKEKCGUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2OS/c1-20-16-21(2)27(22(3)17-20)29-28(31)30(26-8-6-4-5-7-9-26)18-23-10-12-24(13-11-23)25-14-15-32-19-25/h10-17,19,26H,4-9,18H2,1-3H3,(H,29,31).
What are the key properties of 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea?
1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 446.66 g/mol, XLogP of 8.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 10742043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).